Chemical Components in the PDB

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CNV : Summary

Code

CNV

One-letter code

X

Molecule name

propanenitrile

Systematic names

ProgramVersionName
ACDLabs 12.01 propanenitrile
OpenEye OEToolkits 1.9.2 propanenitrile

Formula

C3 H5 N

Formal charge

0

Molecular weight

55.078 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 N#CCC
SMILES CACTVS 3.385 CCC#N
SMILES OpenEye OEToolkits 1.9.2 CCC#N
Canonical SMILES CACTVS 3.385 CCC#N
Canonical SMILES OpenEye OEToolkits 1.9.2 CCC#N

IUPAC InChI

InChI=1S/C3H5N/c1-2-3-4/h2H2,1H3

IUPAC InChI key

FVSKHRXBFJPNKK-UHFFFAOYSA-N
CNV

wwPDB Information

Atom count

9 (4 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2012-10-01

Last modified at

2014-09-05

Status

Released

Obsoleted

Not Assigned